ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate

C48H94O5 — CID 177137525

IUPACethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate
SMILESCC.CC.CCCC(CCC)CCCCC(=O)OCCCC1(C)CC2CC(C)(CCCO)CC(CCCOC(=O)CCCCC(CCC)CCC)(C2)C1
InChIInChI=1S/C44H82O5.2C2H6/c1-7-18-37(19-8-2)22-11-13-24-40(46)48-30-16-27-43(6)33-39-32-42(5,26-15-29-45)35-44(34-39,36-43)28-17-31-49-41(47)25-14-12-23-38(20-9-3)21-10-4;2*1-2/h37-39,45H,7-36H2,1-6H3;2*1-2H3
InChIKeyOOQXKGHQMHZROA-UHFFFAOYSA-N
MW751.27 g/mol
LogP14.60
Rot. Bonds29

About ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate

ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate (PubChem CID 177137525) has the molecular formula C48H94O5 and a molecular weight of 751.27 g/mol. Its IUPAC name is ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate.

Molecular Properties

Compound Nameethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate
PubChem CID177137525
Molecular FormulaC48H94O5
Molecular Weight751.27 g/mol
Exact Mass750.71
IUPAC Nameethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate
SMILESCC.CC.CCCC(CCC)CCCCC(=O)OCCCC1(C)CC2CC(C)(CCCO)CC(CCCOC(=O)CCCCC(CCC)CCC)(C2)C1
InChIInChI=1S/C44H82O5.2C2H6/c1-7-18-37(19-8-2)22-11-13-24-40(46)48-30-16-27-43(6)33-39-32-42(5,26-15-29-45)35-44(34-39,36-43)28-17-31-49-41(47)25-14-12-23-38(20-9-3)21-10-4;2*1-2/h37-39,45H,7-36H2,1-6H3;2*1-2H3
InChIKeyOOQXKGHQMHZROA-UHFFFAOYSA-N
XLogP14.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.27
LogP ≤ 514.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate
CID 177137526
3-[3-[3-(6-butyldodecanoyloxy)propyl]-7-(3-hydroxypropyl)-1-tricyclo[3.3.1.03,7]nonanyl]propyl 6-butyldodecanoate
CID 177137667
3-[6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-[3-(4-nonyltridecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 4-nonyltridecanoate
CID 177137777
3-[3-(3-decanoyloxypropyl)-6-[3-[4-(diethylamino)butanoyloxy]propyl]-1-tricyclo[4.3.1.13,8]undecanyl]propyl 3-hexylundecanoate
CID 177137427
3-[3-(3-nonoxy-3-oxopropyl)-5-[3-(2-octyldecoxy)-3-oxopropyl]-1-adamantyl]propyl 4-(diethylamino)butanoate
CID 178033183
3-[6-[3-[2-(diethylamino)acetyl]oxypropyl]-1-[3-(3-octylundecanoyloxy)propyl]-3-tricyclo[4.3.1.13,8]undecanyl]propyl 3-octylundecanoate
CID 177137710
3-pentyloctyl 2-[3-[3-[2-(3-hydroxypropylamino)ethoxy]-3-oxopropyl]-5-[3-oxo-3-(3-pentyloctoxy)propyl]-1-adamantyl]propanoate
CID 177137522
3-[3-[3-[4-(diethylamino)butanoyloxy]propyl]-5-[3-(4,4-dioctoxybutanoyloxy)propyl]-1-adamantyl]propyl (Z)-hexadec-9-enoate
CID 177137816
1-O-[2-(1-bicyclo[2.2.2]octanyl)ethyl] 13-O-(3-pentyloctyl) 5-oxotridecanedioate
CID 168962274
6-[5-hydroxypentyl-[6-(5-pentyldodecanoyloxy)hexyl]amino]hexyl 5-pentyldodecanoate
CID 171564272
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745
3-decyltridecyl octanoate
CID 177165156

Frequently Asked Questions

What is the IUPAC name of ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate?
The IUPAC name of ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate (CID 177137525) is ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate.
What is the SMILES notation for ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate?
The canonical SMILES for ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate is CC.CC.CCCC(CCC)CCCCC(=O)OCCCC1(C)CC2CC(C)(CCCO)CC(CCCOC(=O)CCCCC(CCC)CCC)(C2)C1.
What is the InChIKey of ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate?
The InChIKey is OOQXKGHQMHZROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O5.2C2H6/c1-7-18-37(19-8-2)22-11-13-24-40(46)48-30-16-27-43(6)33-39-32-42(5,26-15-29-45)35-44(34-39,36-43)28-17-31-49-41(47)25-14-12-23-38(20-9-3)21-10-4;2*1-2/h37-39,45H,7-36H2,1-6H3;2*1-2H3.
What are the key properties of ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate?
ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate has a molecular weight of 751.27 g/mol, XLogP of 14.60, 29 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[7-(3-hydroxypropyl)-3,7-dimethyl-1-[3-(6-propylnonanoyloxy)propyl]-3-bicyclo[3.3.1]nonanyl]propyl 6-propylnonanoate is sourced from PubChem (CID 177137525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).